(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

C18H17N5O2 — CID 124618677

IUPAC(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2
InChIInChI=1S/C18H17N5O2/c1-11-6-13-14(9-25-16(13)7-12(11)2)18(24)22-15-8-19-10-20-17(15)23-5-3-4-21-23/h3-8,10,14H,9H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyKZWLRNZTZMDTTL-CQSZACIVSA-N
MW335.37 g/mol
LogP2.39
Rot. Bonds3

About (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124618677) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124618677
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2
InChIInChI=1S/C18H17N5O2/c1-11-6-13-14(9-25-16(13)7-12(11)2)18(24)22-15-8-19-10-20-17(15)23-5-3-4-21-23/h3-8,10,14H,9H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyKZWLRNZTZMDTTL-CQSZACIVSA-N
XLogP2.39
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124618677) is (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2.
What is the InChIKey of (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is KZWLRNZTZMDTTL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-6-13-14(9-25-16(13)7-12(11)2)18(24)22-15-8-19-10-20-17(15)23-5-3-4-21-23/h3-8,10,14H,9H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 335.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124618677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).